2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid

C11H14FNO5S — CID 117470379

IUPAC2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid
SMILESCOc1c(CC(N)C(=O)O)cc(F)cc1S(C)(=O)=O
InChIInChI=1S/C11H14FNO5S/c1-18-10-6(4-8(13)11(14)15)3-7(12)5-9(10)19(2,16)17/h3,5,8H,4,13H2,1-2H3,(H,14,15)
InChIKeyPDJIGGIHCUFNBV-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.19
Rot. Bonds5

About 2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid

2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid (PubChem CID 117470379) has the molecular formula C11H14FNO5S and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid
PubChem CID117470379
Molecular FormulaC11H14FNO5S
Molecular Weight291.30 g/mol
Exact Mass291.06
IUPAC Name2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid
SMILESCOc1c(CC(N)C(=O)O)cc(F)cc1S(C)(=O)=O
InChIInChI=1S/C11H14FNO5S/c1-18-10-6(4-8(13)11(14)15)3-7(12)5-9(10)19(2,16)17/h3,5,8H,4,13H2,1-2H3,(H,14,15)
InChIKeyPDJIGGIHCUFNBV-UHFFFAOYSA-N
XLogP0.19
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propan-2-ol
CID 117410056
3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117489578
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-(4-chloro-3,5-difluoro-2-methoxyphenyl)propanoic acid
CID 117418267
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid
CID 117385929
2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid
CID 117437019
2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942
2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494624
2-amino-3-(2-methylsulfonylphenyl)propanoic acid
CID 117359904
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid
CID 117451563

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid (CID 117470379) is 2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid is COc1c(CC(N)C(=O)O)cc(F)cc1S(C)(=O)=O.
What is the InChIKey of 2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid?
The InChIKey is PDJIGGIHCUFNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO5S/c1-18-10-6(4-8(13)11(14)15)3-7(12)5-9(10)19(2,16)17/h3,5,8H,4,13H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid?
2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid has a molecular weight of 291.30 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117470379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).